methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C30H25ClF2N4O4 — CID 73052831

IUPACmethyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H25ClF2N4O4/c1-41-30(40)35-19-6-7-20-17-10-12-34-24(14-17)25(4-2-3-5-26(38)36-23(20)16-19)37-13-11-18(15-27(37)39)28-22(32)9-8-21(31)29(28)33/h6-16,25H,2-5H2,1H3,(H,35,40)(H,36,38)/t25-/m0/s1
InChIKeyGJQARFAKHMCMDU-VWLOTQADSA-N
MW579.00 g/mol
LogP6.79
Rot. Bonds3

About methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 73052831) has the molecular formula C30H25ClF2N4O4 and a molecular weight of 579.00 g/mol. Its IUPAC name is methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID73052831
Molecular FormulaC30H25ClF2N4O4
Molecular Weight579.00 g/mol
Exact Mass578.15
IUPAC Namemethyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIInChI=1S/C30H25ClF2N4O4/c1-41-30(40)35-19-6-7-20-17-10-12-34-24(14-17)25(4-2-3-5-26(38)36-23(20)16-19)37-13-11-18(15-27(37)39)28-22(32)9-8-21(31)29(28)33/h6-16,25H,2-5H2,1H3,(H,35,40)(H,36,38)/t25-/m0/s1
InChIKeyGJQARFAKHMCMDU-VWLOTQADSA-N
XLogP6.79
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.00
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 73052831) is methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is GJQARFAKHMCMDU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4/c1-41-30(40)35-19-6-7-20-17-10-12-34-24(14-17)25(4-2-3-5-26(38)36-23(20)16-19)37-13-11-18(15-27(37)39)28-22(32)9-8-21(31)29(28)33/h6-16,25H,2-5H2,1H3,(H,35,40)(H,36,38)/t25-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 579.00 g/mol, XLogP of 6.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 73052831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).