methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

C31H30ClF2N5O5 — CID 123505010

IUPACmethyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1cc-2ccn1
InChIInChI=1S/C31H30ClF2N5O5/c1-17-5-3-4-6-25(38-13-14-39(30(42)29(38)41)27-22(33)10-9-21(32)26(27)34)24-15-18(11-12-35-24)20-8-7-19(36-31(43)44-2)16-23(20)37-28(17)40/h7-12,15-17,25H,3-6,13-14H2,1-2H3,(H,36,43)(H,37,40)
InChIKeyHETWEHFZKGKXKI-UHFFFAOYSA-N
MW626.06 g/mol
LogP5.92
Rot. Bonds3

About methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (PubChem CID 123505010) has the molecular formula C31H30ClF2N5O5 and a molecular weight of 626.06 g/mol. Its IUPAC name is methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
PubChem CID123505010
Molecular FormulaC31H30ClF2N5O5
Molecular Weight626.06 g/mol
Exact Mass625.19
IUPAC Namemethyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1cc-2ccn1
InChIInChI=1S/C31H30ClF2N5O5/c1-17-5-3-4-6-25(38-13-14-39(30(42)29(38)41)27-22(33)10-9-21(32)26(27)34)24-15-18(11-12-35-24)20-8-7-19(36-31(43)44-2)16-23(20)37-28(17)40/h7-12,15-17,25H,3-6,13-14H2,1-2H3,(H,36,43)(H,37,40)
InChIKeyHETWEHFZKGKXKI-UHFFFAOYSA-N
XLogP5.92
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate with MolForge

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Related Compounds

methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-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 71260468
methyl N-[(10S,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-2-oxo-1,3-diazinan-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 90208073
methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-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 90060516
methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,5-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 78055935
methyl N-[(10R,14S)-14-[4-(2,6-difluoro-3-methylphenyl)-6-oxo-2,3-dihydropyridin-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 90060596
methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 139208766
methyl N-[(10R,14S)-14-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-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 72792440
methyl N-[14-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-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 126607018
methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055914
methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 139268775
methyl N-[14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-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 123197364
methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-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 126607029

Frequently Asked Questions

What is the IUPAC name of methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (CID 123505010) is methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCCC(N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The InChIKey is HETWEHFZKGKXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N5O5/c1-17-5-3-4-6-25(38-13-14-39(30(42)29(38)41)27-22(33)10-9-21(32)26(27)34)24-15-18(11-12-35-24)20-8-7-19(36-31(43)44-2)16-23(20)37-28(17)40/h7-12,15-17,25H,3-6,13-14H2,1-2H3,(H,36,43)(H,37,40).
What are the key properties of methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate has a molecular weight of 626.06 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[15-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is sourced from PubChem (CID 123505010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).