methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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

C30H30ClF2N5O4 — CID 71260450

IUPACmethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIInChI=1S/C30H30ClF2N5O4/c1-17-4-3-5-25(38-13-12-37(16-26(38)39)28-22(32)9-8-21(31)27(28)33)24-14-18(10-11-34-24)20-7-6-19(35-30(41)42-2)15-23(20)36-29(17)40/h6-11,14-15,17,25H,3-5,12-13,16H2,1-2H3,(H,35,41)(H,36,40)/t17-,25+/m1/s1
InChIKeyPJNARFCOPJXDQR-NSYGIPOTSA-N
MW598.05 g/mol
LogP6.01
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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-oxopiperazin-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 71260450) has the molecular formula C30H30ClF2N5O4 and a molecular weight of 598.05 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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-oxopiperazin-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 CID71260450
Molecular FormulaC30H30ClF2N5O4
Molecular Weight598.05 g/mol
Exact Mass597.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIInChI=1S/C30H30ClF2N5O4/c1-17-4-3-5-25(38-13-12-37(16-26(38)39)28-22(32)9-8-21(31)27(28)33)24-14-18(10-11-34-24)20-7-6-19(35-30(41)42-2)15-23(20)36-29(17)40/h6-11,14-15,17,25H,3-5,12-13,16H2,1-2H3,(H,35,41)(H,36,40)/t17-,25+/m1/s1
InChIKeyPJNARFCOPJXDQR-NSYGIPOTSA-N
XLogP6.01
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxopiperazin-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-oxopiperazin-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-oxopiperazin-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 71260450) is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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-oxopiperazin-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-oxopiperazin-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](N1CCN(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-oxopiperazin-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 PJNARFCOPJXDQR-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H30ClF2N5O4/c1-17-4-3-5-25(38-13-12-37(16-26(38)39)28-22(32)9-8-21(31)27(28)33)24-14-18(10-11-34-24)20-7-6-19(35-30(41)42-2)15-23(20)36-29(17)40/h6-11,14-15,17,25H,3-5,12-13,16H2,1-2H3,(H,35,41)(H,36,40)/t17-,25+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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-oxopiperazin-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 598.05 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-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 71260450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).