N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide

C70H67FN10O15 — CID 160661385

IUPACN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21.COCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)CN(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C35H32FN5O8.C35H35N5O7/c1-47-20-30(43)40-17-26(39-33(45)32-24-10-6-5-9-22(24)13-14-37-32)34(46)41(27-12-11-23(36)15-28(27)40)18-29(42)38-25-16-31(44)49-35(25)48-19-21-7-3-2-4-8-21;1-45-22-31(42)40-19-25(37-34(44)33-26-12-6-5-11-24(26)15-16-36-33)18-39(28-13-7-8-14-29(28)40)20-30(41)38-27-17-32(43)47-35(27)46-21-23-9-3-2-4-10-23/h2-15,25-26,35H,16-20H2,1H3,(H,38,42)(H,39,45);2-16,25,27,35H,17-22H2,1H3,(H,37,44)(H,38,41)/t25-,26-,35?;25-,27+,35?/m01/s1
InChIKeyRLSGOFMSMIHFGD-IJUGNGTQSA-N
MW1307.36 g/mol
LogP5.28
Rot. Bonds20

About N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide

N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide (PubChem CID 160661385) has the molecular formula C70H67FN10O15 and a molecular weight of 1307.36 g/mol. Its IUPAC name is N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide
PubChem CID160661385
Molecular FormulaC70H67FN10O15
Molecular Weight1307.36 g/mol
Exact Mass1306.48
IUPAC NameN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21.COCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)CN(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C35H32FN5O8.C35H35N5O7/c1-47-20-30(43)40-17-26(39-33(45)32-24-10-6-5-9-22(24)13-14-37-32)34(46)41(27-12-11-23(36)15-28(27)40)18-29(42)38-25-16-31(44)49-35(25)48-19-21-7-3-2-4-8-21;1-45-22-31(42)40-19-25(37-34(44)33-26-12-6-5-11-24(26)15-16-36-33)18-39(28-13-7-8-14-29(28)40)20-30(41)38-27-17-32(43)47-35(27)46-21-23-9-3-2-4-10-23/h2-15,25-26,35H,16-20H2,1H3,(H,38,42)(H,39,45);2-16,25,27,35H,17-22H2,1H3,(H,37,44)(H,38,41)/t25-,26-,35?;25-,27+,35?/m01/s1
InChIKeyRLSGOFMSMIHFGD-IJUGNGTQSA-N
XLogP5.28
TPSA295.87 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.36
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide (CID 160661385) is N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide is COCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21.COCC(=O)N1C[C@H](NC(=O)c2nccc3ccccc23)CN(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21.
What is the InChIKey of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide?
The InChIKey is RLSGOFMSMIHFGD-IJUGNGTQSA-N. The full InChI is InChI=1S/C35H32FN5O8.C35H35N5O7/c1-47-20-30(43)40-17-26(39-33(45)32-24-10-6-5-9-22(24)13-14-37-32)34(46)41(27-12-11-23(36)15-28(27)40)18-29(42)38-25-16-31(44)49-35(25)48-19-21-7-3-2-4-8-21;1-45-22-31(42)40-19-25(37-34(44)33-26-12-6-5-11-24(26)15-16-36-33)18-39(28-13-7-8-14-29(28)40)20-30(41)38-27-17-32(43)47-35(27)46-21-23-9-3-2-4-10-23/h2-15,25-26,35H,16-20H2,1H3,(H,38,42)(H,39,45);2-16,25,27,35H,17-22H2,1H3,(H,37,44)(H,38,41)/t25-,26-,35?;25-,27+,35?/m01/s1.
What are the key properties of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide?
N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide has a molecular weight of 1307.36 g/mol, XLogP of 5.28, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide;N-[(3R)-5-(2-methoxyacetyl)-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 160661385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).