5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C54H46N2O5 — CID 68989999

IUPAC5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCc3ccccc3)C2)C1(c1cccc(OCc2ccccc2)c1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C54H46N2O5/c1-38(57)56-49-29-14-13-28-47(49)55-48-32-42(45-26-11-15-30-51(45)60-36-40-20-7-3-8-21-40)33-50(58)53(48)54(56,43-24-17-25-44(34-43)59-35-39-18-5-2-6-19-39)46-27-12-16-31-52(46)61-37-41-22-9-4-10-23-41/h2-31,34,42,55H,32-33,35-37H2,1H3
InChIKeyMAVMBSCOSFNMHC-UHFFFAOYSA-N
MW802.97 g/mol
LogP11.55
Rot. Bonds12

About 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 68989999) has the molecular formula C54H46N2O5 and a molecular weight of 802.97 g/mol. Its IUPAC name is 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID68989999
Molecular FormulaC54H46N2O5
Molecular Weight802.97 g/mol
Exact Mass802.34
IUPAC Name5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCc3ccccc3)C2)C1(c1cccc(OCc2ccccc2)c1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C54H46N2O5/c1-38(57)56-49-29-14-13-28-47(49)55-48-32-42(45-26-11-15-30-51(45)60-36-40-20-7-3-8-21-40)33-50(58)53(48)54(56,43-24-17-25-44(34-43)59-35-39-18-5-2-6-19-39)46-27-12-16-31-52(46)61-37-41-22-9-4-10-23-41/h2-31,34,42,55H,32-33,35-37H2,1H3
InChIKeyMAVMBSCOSFNMHC-UHFFFAOYSA-N
XLogP11.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40838389
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733705
(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886108
9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27838833
(6R,9R)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733065
(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733064
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977
9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3328728

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 68989999) is 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCc3ccccc3)C2)C1(c1cccc(OCc2ccccc2)c1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MAVMBSCOSFNMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2O5/c1-38(57)56-49-29-14-13-28-47(49)55-48-32-42(45-26-11-15-30-51(45)60-36-40-20-7-3-8-21-40)33-50(58)53(48)54(56,43-24-17-25-44(34-43)59-35-39-18-5-2-6-19-39)46-27-12-16-31-52(46)61-37-41-22-9-4-10-23-41/h2-31,34,42,55H,32-33,35-37H2,1H3.
What are the key properties of 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 802.97 g/mol, XLogP of 11.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6,9-bis(2-phenylmethoxyphenyl)-6-(3-phenylmethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 68989999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).