methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate

C28H27ClF2N6O4 — CID 136612339

IUPACmethyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate
SMILESCOC(=O)Nc1cc2n(n1)-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF2N6O4/c1-15-4-3-5-21(36-11-9-16(12-24(36)38)25-19(30)7-6-18(29)26(25)31)20-13-17(8-10-32-20)37-23(34-27(15)39)14-22(35-37)33-28(40)41-2/h6-8,10,12-15,21H,3-5,9,11H2,1-2H3,(H,34,39)(H,33,35,40)/t15-,21+/m1/s1
InChIKeyXVHYFJOHASTAFQ-VFNWGFHPSA-N
MW585.01 g/mol
LogP5.49
Rot. Bonds3

About methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate

methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate (PubChem CID 136612339) has the molecular formula C28H27ClF2N6O4 and a molecular weight of 585.01 g/mol. Its IUPAC name is methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate
PubChem CID136612339
Molecular FormulaC28H27ClF2N6O4
Molecular Weight585.01 g/mol
Exact Mass584.18
IUPAC Namemethyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate
SMILESCOC(=O)Nc1cc2n(n1)-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF2N6O4/c1-15-4-3-5-21(36-11-9-16(12-24(36)38)25-19(30)7-6-18(29)26(25)31)20-13-17(8-10-32-20)37-23(34-27(15)39)14-22(35-37)33-28(40)41-2/h6-8,10,12-15,21H,3-5,9,11H2,1-2H3,(H,34,39)(H,33,35,40)/t15-,21+/m1/s1
InChIKeyXVHYFJOHASTAFQ-VFNWGFHPSA-N
XLogP5.49
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate?
The IUPAC name of methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate (CID 136612339) is methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate?
The canonical SMILES for methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate is COC(=O)Nc1cc2n(n1)-c1ccnc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.
What is the InChIKey of methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate?
The InChIKey is XVHYFJOHASTAFQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H27ClF2N6O4/c1-15-4-3-5-21(36-11-9-16(12-24(36)38)25-19(30)7-6-18(29)26(25)31)20-13-17(8-10-32-20)37-23(34-27(15)39)14-22(35-37)33-28(40)41-2/h6-8,10,12-15,21H,3-5,9,11H2,1-2H3,(H,34,39)(H,33,35,40)/t15-,21+/m1/s1.
What are the key properties of methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate?
methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate has a molecular weight of 585.01 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate is sourced from PubChem (CID 136612339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).