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

C30H25ClF2N4O3 — CID 139268728

IUPACmethyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1
InChIInChI=1S/C30H25ClF2N4O3/c1-40-30(39)36-19-7-8-20-17-12-13-34-25(14-17)21(4-2-3-5-27(38)37-26(20)15-19)24-11-6-18(16-35-24)28-23(32)10-9-22(31)29(28)33/h6-16,21H,2-5H2,1H3,(H,36,39)(H,37,38)
InChIKeyWYDPFPOSOURTMI-UHFFFAOYSA-N
MW563.00 g/mol
LogP7.56
Rot. Bonds3

About methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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 139268728) has the molecular formula C30H25ClF2N4O3 and a molecular weight of 563.00 g/mol. Its IUPAC name is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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 CID139268728
Molecular FormulaC30H25ClF2N4O3
Molecular Weight563.00 g/mol
Exact Mass562.16
IUPAC Namemethyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1
InChIInChI=1S/C30H25ClF2N4O3/c1-40-30(39)36-19-7-8-20-17-12-13-34-25(14-17)21(4-2-3-5-27(38)37-26(20)15-19)24-11-6-18(16-35-24)28-23(32)10-9-22(31)29(28)33/h6-16,21H,2-5H2,1H3,(H,36,39)(H,37,38)
InChIKeyWYDPFPOSOURTMI-UHFFFAOYSA-N
XLogP7.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.00
LogP ≤ 57.56
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]-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

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 methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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 139268728) is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1.
What is the InChIKey of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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 WYDPFPOSOURTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O3/c1-40-30(39)36-19-7-8-20-17-12-13-34-25(14-17)21(4-2-3-5-27(38)37-26(20)15-19)24-11-6-18(16-35-24)28-23(32)10-9-22(31)29(28)33/h6-16,21H,2-5H2,1H3,(H,36,39)(H,37,38).
What are the key properties of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-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 563.00 g/mol, XLogP of 7.56, 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]-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 139268728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).