1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione

C41H49ClN4O6 — CID 71070062

IUPAC1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)N1CCC(N3CCOCC3)CC1)[C@H]2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C41H49ClN4O6/c1-41(2)24-32-38(35(48)25-41)40(30-12-11-29(23-31(30)42)52-26-27-7-4-3-5-8-27)46(33-9-6-10-34(47)39(33)43-32)37(50)14-13-36(49)45-17-15-28(16-18-45)44-19-21-51-22-20-44/h3-5,7-9,11-12,23,28,40,43,47H,6,10,13-22,24-26H2,1-2H3/t40-/m0/s1
InChIKeyIRGWKVIUHALAPZ-FAIXQHPJSA-N
MW729.32 g/mol
LogP6.59
Rot. Bonds8

About 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione

1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 71070062) has the molecular formula C41H49ClN4O6 and a molecular weight of 729.32 g/mol. Its IUPAC name is 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID71070062
Molecular FormulaC41H49ClN4O6
Molecular Weight729.32 g/mol
Exact Mass728.33
IUPAC Name1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)N1CCC(N3CCOCC3)CC1)[C@H]2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C41H49ClN4O6/c1-41(2)24-32-38(35(48)25-41)40(30-12-11-29(23-31(30)42)52-26-27-7-4-3-5-8-27)46(33-9-6-10-34(47)39(33)43-32)37(50)14-13-36(49)45-17-15-28(16-18-45)44-19-21-51-22-20-44/h3-5,7-9,11-12,23,28,40,43,47H,6,10,13-22,24-26H2,1-2H3/t40-/m0/s1
InChIKeyIRGWKVIUHALAPZ-FAIXQHPJSA-N
XLogP6.59
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.32
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione (CID 71070062) is 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)N1CCC(N3CCOCC3)CC1)[C@H]2c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is IRGWKVIUHALAPZ-FAIXQHPJSA-N. The full InChI is InChI=1S/C41H49ClN4O6/c1-41(2)24-32-38(35(48)25-41)40(30-12-11-29(23-31(30)42)52-26-27-7-4-3-5-8-27)46(33-9-6-10-34(47)39(33)43-32)37(50)14-13-36(49)45-17-15-28(16-18-45)44-19-21-51-22-20-44/h3-5,7-9,11-12,23,28,40,43,47H,6,10,13-22,24-26H2,1-2H3/t40-/m0/s1.
What are the key properties of 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione?
1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 729.32 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 71070062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).