[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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

C30H30ClF2N5O5 — CID 140575518

IUPAC[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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)N[C@H]2C/C=C\CCC(=O)Nc3cc(NC(=O)OC[C@H]4CCCO4)ccc3-c3nc2[nH]c3Cl)c(F)c1
InChIInChI=1S/C30H30ClF2N5O5/c1-16-12-20(32)25(21(33)13-16)29(40)36-22-7-3-2-4-8-24(39)35-23-14-17(34-30(41)43-15-18-6-5-11-42-18)9-10-19(23)26-27(31)38-28(22)37-26/h2-3,9-10,12-14,18,22H,4-8,11,15H2,1H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/b3-2-/t18-,22+/m1/s1
InChIKeyKOQKBRPBCZDSGM-GTRHEKEXSA-N
MW614.05 g/mol
LogP6.19
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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

[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 140575518) has the molecular formula C30H30ClF2N5O5 and a molecular weight of 614.05 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 Name[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 CID140575518
Molecular FormulaC30H30ClF2N5O5
Molecular Weight614.05 g/mol
Exact Mass613.19
IUPAC Name[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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)N[C@H]2C/C=C\CCC(=O)Nc3cc(NC(=O)OC[C@H]4CCCO4)ccc3-c3nc2[nH]c3Cl)c(F)c1
InChIInChI=1S/C30H30ClF2N5O5/c1-16-12-20(32)25(21(33)13-16)29(40)36-22-7-3-2-4-8-24(39)35-23-14-17(34-30(41)43-15-18-6-5-11-42-18)9-10-19(23)26-27(31)38-28(22)37-26/h2-3,9-10,12-14,18,22H,4-8,11,15H2,1H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/b3-2-/t18-,22+/m1/s1
InChIKeyKOQKBRPBCZDSGM-GTRHEKEXSA-N
XLogP6.19
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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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Related Compounds

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
methyl N-(15-amino-18-chloro-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 66743658
N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide
CID 134189807
methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-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 140575574
N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 156631720
methyl N-[(12E,15S)-18-chloro-15-[5-(3-chloro-2,6-difluorophenyl)-5-methyl-2-oxoazepan-1-yl]-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 71260314
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 91801003
methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate
CID 66745120
methyl N-[3-[[(E)-3-(6-acetyl-3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-6-chloro-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 134471953
methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 166955378
ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 129101937

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 140575518) is [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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)N[C@H]2C/C=C\CCC(=O)Nc3cc(NC(=O)OC[C@H]4CCCO4)ccc3-c3nc2[nH]c3Cl)c(F)c1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 KOQKBRPBCZDSGM-GTRHEKEXSA-N. The full InChI is InChI=1S/C30H30ClF2N5O5/c1-16-12-20(32)25(21(33)13-16)29(40)36-22-7-3-2-4-8-24(39)35-23-14-17(34-30(41)43-15-18-6-5-11-42-18)9-10-19(23)26-27(31)38-28(22)37-26/h2-3,9-10,12-14,18,22H,4-8,11,15H2,1H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)/b3-2-/t18-,22+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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?
[(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 614.05 g/mol, XLogP of 6.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl N-[(12Z,15S)-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 140575518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).