(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C29H31N9O3 — CID 146338342

IUPAC(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCN1CCN(C)c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C\C5)C(=O)CO4)cc2C1
InChIInChI=1S/C29H31N9O3/c1-34-13-14-35(2)22-8-7-20(15-19(22)17-34)31-29-30-16-21-26(33-29)38-24-10-9-23-27(32-24)36(25(39)18-41-23)11-5-3-4-6-12-37(38)28(21)40/h4,6-10,15-16H,3,5,11-14,17-18H2,1-2H3,(H,30,31,33)/b6-4-
InChIKeyCDRKYSZHUFGBEB-XQRVVYSFSA-N
MW553.63 g/mol
LogP2.68
Rot. Bonds2

About (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338342) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338342
Molecular FormulaC29H31N9O3
Molecular Weight553.63 g/mol
Exact Mass553.25
IUPAC Name(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCN1CCN(C)c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C\C5)C(=O)CO4)cc2C1
InChIInChI=1S/C29H31N9O3/c1-34-13-14-35(2)22-8-7-20(15-19(22)17-34)31-29-30-16-21-26(33-29)38-24-10-9-23-27(32-24)36(25(39)18-41-23)11-5-3-4-6-12-37(38)28(21)40/h4,6-10,15-16H,3,5,11-14,17-18H2,1-2H3,(H,30,31,33)/b6-4-
InChIKeyCDRKYSZHUFGBEB-XQRVVYSFSA-N
XLogP2.68
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338342) is (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CN1CCN(C)c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C\C5)C(=O)CO4)cc2C1.
What is the InChIKey of (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is CDRKYSZHUFGBEB-XQRVVYSFSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-34-13-14-35(2)22-8-7-20(15-19(22)17-34)31-29-30-16-21-26(33-29)38-24-10-9-23-27(32-24)36(25(39)18-41-23)11-5-3-4-6-12-37(38)28(21)40/h4,6-10,15-16H,3,5,11-14,17-18H2,1-2H3,(H,30,31,33)/b6-4-.
What are the key properties of (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 553.63 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[(1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).