methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C30H24ClF3N4O3 — CID 139268729

IUPACmethyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ccc(F)c-2n1
InChIInChI=1S/C30H24ClF3N4O3/c1-41-30(40)36-17-7-8-19-25(14-17)37-26(39)5-3-2-4-18(24-13-11-22(33)29(19)38-24)23-12-6-16(15-35-23)27-21(32)10-9-20(31)28(27)34/h6-15,18H,2-5H2,1H3,(H,36,40)(H,37,39)
InChIKeyNATSAYNDYXONLP-UHFFFAOYSA-N
MW580.99 g/mol
LogP7.70
Rot. Bonds3

About methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 139268729) has the molecular formula C30H24ClF3N4O3 and a molecular weight of 580.99 g/mol. Its IUPAC name is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID139268729
Molecular FormulaC30H24ClF3N4O3
Molecular Weight580.99 g/mol
Exact Mass580.15
IUPAC Namemethyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ccc(F)c-2n1
InChIInChI=1S/C30H24ClF3N4O3/c1-41-30(40)36-17-7-8-19-25(14-17)37-26(39)5-3-2-4-18(24-13-11-22(33)29(19)38-24)23-12-6-16(15-35-23)27-21(32)10-9-20(31)28(27)34/h6-15,18H,2-5H2,1H3,(H,36,40)(H,37,39)
InChIKeyNATSAYNDYXONLP-UHFFFAOYSA-N
XLogP7.70
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 139268729) is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ccc(F)c-2n1.
What is the InChIKey of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is NATSAYNDYXONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O3/c1-41-30(40)36-17-7-8-19-25(14-17)37-26(39)5-3-2-4-18(24-13-11-22(33)29(19)38-24)23-12-6-16(15-35-23)27-21(32)10-9-20(31)28(27)34/h6-15,18H,2-5H2,1H3,(H,36,40)(H,37,39).
What are the key properties of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 580.99 g/mol, XLogP of 7.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-18-fluoro-9-oxo-8,19-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).