[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone

C27H33F3N4O2 — CID 121389740

IUPAC[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
SMILESC[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc([C@@H]4CCCOC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C27H33F3N4O2/c1-17(27(28,29)30)32-22-9-6-18(7-10-22)26(35)34-15-20-4-2-12-31-25(20)33-23-11-8-19(14-24(23)34)21-5-3-13-36-16-21/h2,4,8,11-12,14,17-18,21-22,32H,3,5-7,9-10,13,15-16H2,1H3,(H,31,33)/t17-,18?,21+,22?/m0/s1
InChIKeyPNMPGHFDMWHLOK-GJMRFNKVSA-N
MW502.58 g/mol
LogP5.66
Rot. Bonds4

About [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone

[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone (PubChem CID 121389740) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
PubChem CID121389740
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone
SMILESC[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc([C@@H]4CCCOC4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C27H33F3N4O2/c1-17(27(28,29)30)32-22-9-6-18(7-10-22)26(35)34-15-20-4-2-12-31-25(20)33-23-11-8-19(14-24(23)34)21-5-3-13-36-16-21/h2,4,8,11-12,14,17-18,21-22,32H,3,5-7,9-10,13,15-16H2,1H3,(H,31,33)/t17-,18?,21+,22?/m0/s1
InChIKeyPNMPGHFDMWHLOK-GJMRFNKVSA-N
XLogP5.66
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone (CID 121389740) is [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone is C[C@H](NC1CCC(C(=O)N2Cc3cccnc3Nc3ccc([C@@H]4CCCOC4)cc32)CC1)C(F)(F)F.
What is the InChIKey of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
The InChIKey is PNMPGHFDMWHLOK-GJMRFNKVSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-17(27(28,29)30)32-22-9-6-18(7-10-22)26(35)34-15-20-4-2-12-31-25(20)33-23-11-8-19(14-24(23)34)21-5-3-13-36-16-21/h2,4,8,11-12,14,17-18,21-22,32H,3,5-7,9-10,13,15-16H2,1H3,(H,31,33)/t17-,18?,21+,22?/m0/s1.
What are the key properties of [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone?
[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone has a molecular weight of 502.58 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 121389740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).