methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C31H31ClF2N4O4 — CID 71260344

IUPACmethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIInChI=1S/C31H31ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14,16-17,19,26H,3-5,11,13,15H2,1-2H3,(H,36,41)(H,37,40)/t17-,19?,26+/m1/s1
InChIKeyVNKBLNPFIGWKEQ-YNAAKTOLSA-N
MW597.06 g/mol
LogP7.06
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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 71260344) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID71260344
Molecular FormulaC31H31ClF2N4O4
Molecular Weight597.06 g/mol
Exact Mass596.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIInChI=1S/C31H31ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14,16-17,19,26H,3-5,11,13,15H2,1-2H3,(H,36,41)(H,37,40)/t17-,19?,26+/m1/s1
InChIKeyVNKBLNPFIGWKEQ-YNAAKTOLSA-N
XLogP7.06
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 71260344) is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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 VNKBLNPFIGWKEQ-YNAAKTOLSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14,16-17,19,26H,3-5,11,13,15H2,1-2H3,(H,36,41)(H,37,40)/t17-,19?,26+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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 597.06 g/mol, XLogP of 7.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-10-methyl-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 71260344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).