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

C29H30ClFN6O4 — CID 90208073

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3nccc(Cl)c3F)NC1=O)c1cc-2ccn1
InChIInChI=1S/C29H30ClFN6O4/c1-16-4-3-5-24(37-13-10-21(36-28(37)39)26-25(31)20(30)9-12-33-26)23-14-17(8-11-32-23)19-7-6-18(34-29(40)41-2)15-22(19)35-27(16)38/h6-9,11-12,14-16,21,24H,3-5,10,13H2,1-2H3,(H,34,40)(H,35,38)(H,36,39)/t16-,21?,24-/m0/s1
InChIKeyIILQXXFEGHASKR-PEINFEJVSA-N
MW581.05 g/mol
LogP6.07
Rot. Bonds3

About 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

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 (PubChem CID 90208073) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90208073
Molecular FormulaC29H30ClFN6O4
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3nccc(Cl)c3F)NC1=O)c1cc-2ccn1
InChIInChI=1S/C29H30ClFN6O4/c1-16-4-3-5-24(37-13-10-21(36-28(37)39)26-25(31)20(30)9-12-33-26)23-14-17(8-11-32-23)19-7-6-18(34-29(40)41-2)15-22(19)35-27(16)38/h6-9,11-12,14-16,21,24H,3-5,10,13H2,1-2H3,(H,34,40)(H,35,38)(H,36,39)/t16-,21?,24-/m0/s1
InChIKeyIILQXXFEGHASKR-PEINFEJVSA-N
XLogP6.07
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3nccc(Cl)c3F)NC1=O)c1cc-2ccn1.
What is the InChIKey of 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?
The InChIKey is IILQXXFEGHASKR-PEINFEJVSA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c1-16-4-3-5-24(37-13-10-21(36-28(37)39)26-25(31)20(30)9-12-33-26)23-14-17(8-11-32-23)19-7-6-18(34-29(40)41-2)15-22(19)35-27(16)38/h6-9,11-12,14-16,21,24H,3-5,10,13H2,1-2H3,(H,34,40)(H,35,38)(H,36,39)/t16-,21?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.05 g/mol, XLogP of 6.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90208073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).