methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate

C32H29ClFN5O5 — CID 144951151

IUPACmethyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)N3CC[C@@H]4OC(=O)Nc5ccc(Cl)c(F)c5C4C3)[nH]2)cc1
InChIInChI=1S/C32H29ClFN5O5/c1-43-31(41)36-20-9-7-19(8-10-20)29-35-16-25(37-29)21(15-18-5-3-2-4-6-18)30(40)39-14-13-26-22(17-39)27-24(38-32(42)44-26)12-11-23(33)28(27)34/h2-12,16,21-22,26H,13-15,17H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t21?,22?,26-/m0/s1
InChIKeyKFBAVRXGWFUNNF-LUFKIMSYSA-N
MW618.07 g/mol
LogP6.32
Rot. Bonds6

About methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate

methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate (PubChem CID 144951151) has the molecular formula C32H29ClFN5O5 and a molecular weight of 618.07 g/mol. Its IUPAC name is methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate
PubChem CID144951151
Molecular FormulaC32H29ClFN5O5
Molecular Weight618.07 g/mol
Exact Mass617.18
IUPAC Namemethyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)N3CC[C@@H]4OC(=O)Nc5ccc(Cl)c(F)c5C4C3)[nH]2)cc1
InChIInChI=1S/C32H29ClFN5O5/c1-43-31(41)36-20-9-7-19(8-10-20)29-35-16-25(37-29)21(15-18-5-3-2-4-6-18)30(40)39-14-13-26-22(17-39)27-24(38-32(42)44-26)12-11-23(33)28(27)34/h2-12,16,21-22,26H,13-15,17H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t21?,22?,26-/m0/s1
InChIKeyKFBAVRXGWFUNNF-LUFKIMSYSA-N
XLogP6.32
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.07
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate (CID 144951151) is methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)N3CC[C@@H]4OC(=O)Nc5ccc(Cl)c(F)c5C4C3)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The InChIKey is KFBAVRXGWFUNNF-LUFKIMSYSA-N. The full InChI is InChI=1S/C32H29ClFN5O5/c1-43-31(41)36-20-9-7-19(8-10-20)29-35-16-25(37-29)21(15-18-5-3-2-4-6-18)30(40)39-14-13-26-22(17-39)27-24(38-32(42)44-26)12-11-23(33)28(27)34/h2-12,16,21-22,26H,13-15,17H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t21?,22?,26-/m0/s1.
What are the key properties of methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate?
methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate has a molecular weight of 618.07 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 144951151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).