(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C32H29N5O7 — CID 22854072

IUPAC(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](N(CCOc2ccc([N+](=O)[O-])cc2)CCOc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29N5O7/c1-34-29-10-6-5-9-28(29)30(23-7-3-2-4-8-23)33-31(32(34)38)35(19-21-43-26-15-11-24(12-16-26)36(39)40)20-22-44-27-17-13-25(14-18-27)37(41)42/h2-18,31H,19-22H2,1H3/t31-/m1/s1
InChIKeyUBAGAHGJCRXEAR-WJOKGBTCSA-N
MW595.61 g/mol
LogP5.10
Rot. Bonds12

About (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 22854072) has the molecular formula C32H29N5O7 and a molecular weight of 595.61 g/mol. Its IUPAC name is (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID22854072
Molecular FormulaC32H29N5O7
Molecular Weight595.61 g/mol
Exact Mass595.21
IUPAC Name(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](N(CCOc2ccc([N+](=O)[O-])cc2)CCOc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H29N5O7/c1-34-29-10-6-5-9-28(29)30(23-7-3-2-4-8-23)33-31(32(34)38)35(19-21-43-26-15-11-24(12-16-26)36(39)40)20-22-44-27-17-13-25(14-18-27)37(41)42/h2-18,31H,19-22H2,1H3/t31-/m1/s1
InChIKeyUBAGAHGJCRXEAR-WJOKGBTCSA-N
XLogP5.10
TPSA140.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 22854072) is (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H](N(CCOc2ccc([N+](=O)[O-])cc2)CCOc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UBAGAHGJCRXEAR-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H29N5O7/c1-34-29-10-6-5-9-28(29)30(23-7-3-2-4-8-23)33-31(32(34)38)35(19-21-43-26-15-11-24(12-16-26)36(39)40)20-22-44-27-17-13-25(14-18-27)37(41)42/h2-18,31H,19-22H2,1H3/t31-/m1/s1.
What are the key properties of (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 595.61 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22854072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).