2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide

C30H27N5O5 — CID 69227896

IUPAC2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)NCc4cccnc4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H27N5O5/c1-30(2,29(37)32-17-18-5-4-12-31-16-18)21-8-10-23-25(15-21)34-28(36)22-9-6-19(13-24(22)33-23)20-7-11-26(35(38)39)27(14-20)40-3/h4-16,33H,17H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyXTKLQOKLGUJDBP-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.57
Rot. Bonds7

About 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide

2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 69227896) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID69227896
Molecular FormulaC30H27N5O5
Molecular Weight537.58 g/mol
Exact Mass537.20
IUPAC Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)NCc4cccnc4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H27N5O5/c1-30(2,29(37)32-17-18-5-4-12-31-16-18)21-8-10-23-25(15-21)34-28(36)22-9-6-19(13-24(22)33-23)20-7-11-26(35(38)39)27(14-20)40-3/h4-16,33H,17H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyXTKLQOKLGUJDBP-UHFFFAOYSA-N
XLogP5.57
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide (CID 69227896) is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide is COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)NCc4cccnc4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is XTKLQOKLGUJDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-30(2,29(37)32-17-18-5-4-12-31-16-18)21-8-10-23-25(15-21)34-28(36)22-9-6-19(13-24(22)33-23)20-7-11-26(35(38)39)27(14-20)40-3/h4-16,33H,17H2,1-3H3,(H,32,37)(H,34,36).
What are the key properties of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide?
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 537.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 69227896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).