[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid

C29H24ClF2N5O4 — CID 146440710

IUPAC[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2ccnc(c2)-c2ccc(NC(=O)O)cc2NC1=O
InChIInChI=1S/C29H24ClF2N5O4/c1-15-3-2-4-24(37-14-34-23(13-25(37)38)26-20(31)8-7-19(30)27(26)32)16-9-10-33-21(11-16)18-6-5-17(35-29(40)41)12-22(18)36-28(15)39/h5-15,24,35H,2-4H2,1H3,(H,36,39)(H,40,41)/t15-,24+/m1/s1
InChIKeySXJOAYMVTNMZKQ-MYYSRTQBSA-N
MW579.99 g/mol
LogP6.34
Rot. Bonds3

About [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid

[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid (PubChem CID 146440710) has the molecular formula C29H24ClF2N5O4 and a molecular weight of 579.99 g/mol. Its IUPAC name is [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid.

Molecular Properties

Compound Name[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid
PubChem CID146440710
Molecular FormulaC29H24ClF2N5O4
Molecular Weight579.99 g/mol
Exact Mass579.15
IUPAC Name[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2ccnc(c2)-c2ccc(NC(=O)O)cc2NC1=O
InChIInChI=1S/C29H24ClF2N5O4/c1-15-3-2-4-24(37-14-34-23(13-25(37)38)26-20(31)8-7-19(30)27(26)32)16-9-10-33-21(11-16)18-6-5-17(35-29(40)41)12-22(18)36-28(15)39/h5-15,24,35H,2-4H2,1H3,(H,36,39)(H,40,41)/t15-,24+/m1/s1
InChIKeySXJOAYMVTNMZKQ-MYYSRTQBSA-N
XLogP6.34
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.99
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid?
The IUPAC name of [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid (CID 146440710) is [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid.
What is the SMILES notation for [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid?
The canonical SMILES for [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid is C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2ccnc(c2)-c2ccc(NC(=O)O)cc2NC1=O.
What is the InChIKey of [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid?
The InChIKey is SXJOAYMVTNMZKQ-MYYSRTQBSA-N. The full InChI is InChI=1S/C29H24ClF2N5O4/c1-15-3-2-4-24(37-14-34-23(13-25(37)38)26-20(31)8-7-19(30)27(26)32)16-9-10-33-21(11-16)18-6-5-17(35-29(40)41)12-22(18)36-28(15)39/h5-15,24,35H,2-4H2,1H3,(H,36,39)(H,40,41)/t15-,24+/m1/s1.
What are the key properties of [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid?
[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid has a molecular weight of 579.99 g/mol, XLogP of 6.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-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]carbamic acid is sourced from PubChem (CID 146440710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).