2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C29H31ClF2N6O4 — CID 155028999

IUPAC2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCc1cc(F)c(C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OCCN(C)C)ccc3-c3nc2[nH]c3Cl)c(F)c1
InChIInChI=1S/C29H31ClF2N6O4/c1-16-13-19(31)24(20(32)14-16)28(40)35-21-7-5-4-6-8-23(39)34-22-15-17(33-29(41)42-12-11-38(2)3)9-10-18(22)25-26(30)37-27(21)36-25/h4-5,9-10,13-15,21H,6-8,11-12H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)(H,36,37)/b5-4+
InChIKeyRRVKMGRUSPIOBO-SNAWJCMRSA-N
MW601.05 g/mol
LogP5.58
Rot. Bonds6

About 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 155028999) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID155028999
Molecular FormulaC29H31ClF2N6O4
Molecular Weight601.05 g/mol
Exact Mass600.21
IUPAC Name2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCc1cc(F)c(C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OCCN(C)C)ccc3-c3nc2[nH]c3Cl)c(F)c1
InChIInChI=1S/C29H31ClF2N6O4/c1-16-13-19(31)24(20(32)14-16)28(40)35-21-7-5-4-6-8-23(39)34-22-15-17(33-29(41)42-12-11-38(2)3)9-10-18(22)25-26(30)37-27(21)36-25/h4-5,9-10,13-15,21H,6-8,11-12H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)(H,36,37)/b5-4+
InChIKeyRRVKMGRUSPIOBO-SNAWJCMRSA-N
XLogP5.58
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 155028999) is 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is Cc1cc(F)c(C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OCCN(C)C)ccc3-c3nc2[nH]c3Cl)c(F)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is RRVKMGRUSPIOBO-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4/c1-16-13-19(31)24(20(32)14-16)28(40)35-21-7-5-4-6-8-23(39)34-22-15-17(33-29(41)42-12-11-38(2)3)9-10-18(22)25-26(30)37-27(21)36-25/h4-5,9-10,13-15,21H,6-8,11-12H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)(H,36,37)/b5-4+.
What are the key properties of 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 601.05 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(12E)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 155028999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).