5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H32N4O4 — CID 19056684

IUPAC5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H32N4O4/c1-18-25-20(15-27(2,3)16-22(25)32)28-19-7-4-5-8-21(19)31(18)17-24(33)29-10-12-30(13-11-29)26(34)23-9-6-14-35-23/h4-9,14,18,28H,10-13,15-17H2,1-3H3
InChIKeyPGJAEFSJMVWQPF-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.53
Rot. Bonds3

About 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056684) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056684
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H32N4O4/c1-18-25-20(15-27(2,3)16-22(25)32)28-19-7-4-5-8-21(19)31(18)17-24(33)29-10-12-30(13-11-29)26(34)23-9-6-14-35-23/h4-9,14,18,28H,10-13,15-17H2,1-3H3
InChIKeyPGJAEFSJMVWQPF-UHFFFAOYSA-N
XLogP3.53
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056518
6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055201
(6S)-5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41090324
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056510
N-methyl-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090302
(6S)-9,9-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457528
(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41026769
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056734
ethyl 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 7709988
ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
CID 19056172
(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457540
5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055084

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056684) is 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PGJAEFSJMVWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-25-20(15-27(2,3)16-22(25)32)28-19-7-4-5-8-21(19)31(18)17-24(33)29-10-12-30(13-11-29)26(34)23-9-6-14-35-23/h4-9,14,18,28H,10-13,15-17H2,1-3H3.
What are the key properties of 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 476.58 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).