(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H23Cl2F2N7O3 — CID 155220338

IUPAC(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H23Cl2F2N7O3/c1-15-3-2-4-18(21-11-16(9-10-34-21)26-22(36-27(15)41)13-35-40(26)29(32)33)19-6-8-24(43-28(19)42)20-12-17(30)5-7-23(20)39-14-25(31)37-38-39/h5-15,18,29H,2-4H2,1H3,(H,36,41)/t15-,18-/m0/s1
InChIKeyLLVJEQBZZBFLDO-YJBOKZPZSA-N
MW626.45 g/mol
LogP6.74
Rot. Bonds4

About (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 155220338) has the molecular formula C29H23Cl2F2N7O3 and a molecular weight of 626.45 g/mol. Its IUPAC name is (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID155220338
Molecular FormulaC29H23Cl2F2N7O3
Molecular Weight626.45 g/mol
Exact Mass625.12
IUPAC Name(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H23Cl2F2N7O3/c1-15-3-2-4-18(21-11-16(9-10-34-21)26-22(36-27(15)41)13-35-40(26)29(32)33)19-6-8-24(43-28(19)42)20-12-17(30)5-7-23(20)39-14-25(31)37-38-39/h5-15,18,29H,2-4H2,1H3,(H,36,41)/t15-,18-/m0/s1
InChIKeyLLVJEQBZZBFLDO-YJBOKZPZSA-N
XLogP6.74
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.45
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 155220338) is (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is LLVJEQBZZBFLDO-YJBOKZPZSA-N. The full InChI is InChI=1S/C29H23Cl2F2N7O3/c1-15-3-2-4-18(21-11-16(9-10-34-21)26-22(36-27(15)41)13-35-40(26)29(32)33)19-6-8-24(43-28(19)42)20-12-17(30)5-7-23(20)39-14-25(31)37-38-39/h5-15,18,29H,2-4H2,1H3,(H,36,41)/t15-,18-/m0/s1.
What are the key properties of (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 626.45 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 155220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).