(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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

C30H24ClF4N7O3 — CID 155220389

IUPAC(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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(C(F)F)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H24ClF4N7O3/c1-15-3-2-4-18(21-11-16(9-10-36-21)26-22(38-28(15)43)13-37-42(26)30(34)35)19-6-8-25(45-29(19)44)20-12-17(31)5-7-24(20)41-14-23(27(32)33)39-40-41/h5-15,18,27,30H,2-4H2,1H3,(H,38,43)/t15-,18+/m1/s1
InChIKeyIENNUMPRGKCQQQ-QAPCUYQASA-N
MW642.01 g/mol
LogP7.02
Rot. Bonds5

About (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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

(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 155220389) has the molecular formula C30H24ClF4N7O3 and a molecular weight of 642.01 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 CID155220389
Molecular FormulaC30H24ClF4N7O3
Molecular Weight642.01 g/mol
Exact Mass641.16
IUPAC Name(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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(C(F)F)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H24ClF4N7O3/c1-15-3-2-4-18(21-11-16(9-10-36-21)26-22(38-28(15)43)13-37-42(26)30(34)35)19-6-8-25(45-29(19)44)20-12-17(31)5-7-24(20)41-14-23(27(32)33)39-40-41/h5-15,18,27,30H,2-4H2,1H3,(H,38,43)/t15-,18+/m1/s1
InChIKeyIENNUMPRGKCQQQ-QAPCUYQASA-N
XLogP7.02
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.01
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 155220389) is (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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(C(F)F)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 IENNUMPRGKCQQQ-QAPCUYQASA-N. The full InChI is InChI=1S/C30H24ClF4N7O3/c1-15-3-2-4-18(21-11-16(9-10-36-21)26-22(38-28(15)43)13-37-42(26)30(34)35)19-6-8-25(45-29(19)44)20-12-17(31)5-7-24(20)41-14-23(27(32)33)39-40-41/h5-15,18,27,30H,2-4H2,1H3,(H,38,43)/t15-,18+/m1/s1.
What are the key properties of (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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?
(9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 642.01 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[6-[5-chloro-2-[4-(difluoromethyl)triazol-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 155220389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).