(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

C29H29ClF3N9O2 — CID 131635539

IUPAC(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)CC2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H29ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-11,13-14,16,20,23,35H,3-5,12,15H2,1-2H3,(H,37,44)/t16-,20?,23+/m1/s1
InChIKeyMBOAIQQELMQSKX-NZPQZFHVSA-N
MW628.06 g/mol
LogP5.06
Rot. Bonds3

About (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (PubChem CID 131635539) has the molecular formula C29H29ClF3N9O2 and a molecular weight of 628.06 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
PubChem CID131635539
Molecular FormulaC29H29ClF3N9O2
Molecular Weight628.06 g/mol
Exact Mass627.21
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)CC2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C29H29ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-11,13-14,16,20,23,35H,3-5,12,15H2,1-2H3,(H,37,44)/t16-,20?,23+/m1/s1
InChIKeyMBOAIQQELMQSKX-NZPQZFHVSA-N
XLogP5.06
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.06
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-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-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one (CID 131635539) is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is C[C@@H]1CCC[C@H](N2CNC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)CC2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
The InChIKey is MBOAIQQELMQSKX-NZPQZFHVSA-N. The full InChI is InChI=1S/C29H29ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-11,13-14,16,20,23,35H,3-5,12,15H2,1-2H3,(H,37,44)/t16-,20?,23+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one has a molecular weight of 628.06 g/mol, XLogP of 5.06, 3 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-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-1,3-diazinan-1-yl]-3,9-dimethyl-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one is sourced from PubChem (CID 131635539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).