(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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

C28H27Cl2F2N9O2 — CID 131635534

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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](N2CNC(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H27Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-10,12-13,15,19,23,28,34H,2-4,11,14H2,1H3,(H,36,43)/t15-,19?,23+/m1/s1
InChIKeyZOJOZEDLNBCKSJ-IYMOSDBZSA-N
MW630.49 g/mol
LogP5.55
Rot. Bonds4

About (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 131635534) has the molecular formula C28H27Cl2F2N9O2 and a molecular weight of 630.49 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 CID131635534
Molecular FormulaC28H27Cl2F2N9O2
Molecular Weight630.49 g/mol
Exact Mass629.16
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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](N2CNC(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H27Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-10,12-13,15,19,23,28,34H,2-4,11,14H2,1H3,(H,36,43)/t15-,19?,23+/m1/s1
InChIKeyZOJOZEDLNBCKSJ-IYMOSDBZSA-N
XLogP5.55
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 131635534) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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](N2CNC(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 ZOJOZEDLNBCKSJ-IYMOSDBZSA-N. The full InChI is InChI=1S/C28H27Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-10,12-13,15,19,23,28,34H,2-4,11,14H2,1H3,(H,36,43)/t15-,19?,23+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 630.49 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-1,3-diazinan-1-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 131635534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).