methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C30H27ClFN5O4 — CID 153130840

IUPACmethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1
InChIInChI=1S/C30H27ClFN5O4/c1-41-28(39)14-18-9-10-21-19-11-12-33-25(15-19)23(6-2-3-8-27(38)35-24(21)13-18)36-30(40)20-16-34-37(17-20)26-7-4-5-22(31)29(26)32/h4-5,7,9-13,15-17,23H,2-3,6,8,14H2,1H3,(H,35,38)(H,36,40)/t23-/m0/s1
InChIKeyVWRYJOUPASWRLP-QHCPKHFHSA-N
MW576.03 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 153130840) has the molecular formula C30H27ClFN5O4 and a molecular weight of 576.03 g/mol. Its IUPAC name is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID153130840
Molecular FormulaC30H27ClFN5O4
Molecular Weight576.03 g/mol
Exact Mass575.17
IUPAC Namemethyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1
InChIInChI=1S/C30H27ClFN5O4/c1-41-28(39)14-18-9-10-21-19-11-12-33-25(15-19)23(6-2-3-8-27(38)35-24(21)13-18)36-30(40)20-16-34-37(17-20)26-7-4-5-22(31)29(26)32/h4-5,7,9-13,15-17,23H,2-3,6,8,14H2,1H3,(H,35,38)(H,36,40)/t23-/m0/s1
InChIKeyVWRYJOUPASWRLP-QHCPKHFHSA-N
XLogP5.43
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.03
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 153130840) is methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.
What is the InChIKey of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is VWRYJOUPASWRLP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c1-41-28(39)14-18-9-10-21-19-11-12-33-25(15-19)23(6-2-3-8-27(38)35-24(21)13-18)36-30(40)20-16-34-37(17-20)26-7-4-5-22(31)29(26)32/h4-5,7,9-13,15-17,23H,2-3,6,8,14H2,1H3,(H,35,38)(H,36,40)/t23-/m0/s1.
What are the key properties of methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 576.03 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 153130840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).