(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C39H35F3N10O2 — CID 137246148

IUPAC(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(C(F)(F)F)cc(-c3ccc4c(c3)c(C3CC3C[C@@H]3CC(=O)Nc5cccc(-c6cccc(-c7nn[nH]n7)c6)c5N3)nn4C)c2N1
InChIInChI=1S/C39H35F3N10O2/c1-19-11-33(53)46-31-17-24(39(40,41)42)16-28(37(31)43-19)21-9-10-32-29(14-21)35(49-52(32)2)27-15-23(27)13-25-18-34(54)45-30-8-4-7-26(36(30)44-25)20-5-3-6-22(12-20)38-47-50-51-48-38/h3-10,12,14,16-17,19,23,25,27,43-44H,11,13,15,18H2,1-2H3,(H,45,54)(H,46,53)(H,47,48,50,51)/t19-,23?,25-,27?/m1/s1
InChIKeyPOLHDWXLWGZZLD-RNKLQVJKSA-N
MW732.77 g/mol
LogP7.57
Rot. Bonds6

About (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 137246148) has the molecular formula C39H35F3N10O2 and a molecular weight of 732.77 g/mol. Its IUPAC name is (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID137246148
Molecular FormulaC39H35F3N10O2
Molecular Weight732.77 g/mol
Exact Mass732.29
IUPAC Name(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(C(F)(F)F)cc(-c3ccc4c(c3)c(C3CC3C[C@@H]3CC(=O)Nc5cccc(-c6cccc(-c7nn[nH]n7)c6)c5N3)nn4C)c2N1
InChIInChI=1S/C39H35F3N10O2/c1-19-11-33(53)46-31-17-24(39(40,41)42)16-28(37(31)43-19)21-9-10-32-29(14-21)35(49-52(32)2)27-15-23(27)13-25-18-34(54)45-30-8-4-7-26(36(30)44-25)20-5-3-6-22(12-20)38-47-50-51-48-38/h3-10,12,14,16-17,19,23,25,27,43-44H,11,13,15,18H2,1-2H3,(H,45,54)(H,46,53)(H,47,48,50,51)/t19-,23?,25-,27?/m1/s1
InChIKeyPOLHDWXLWGZZLD-RNKLQVJKSA-N
XLogP7.57
TPSA154.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 137246148) is (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cc(C(F)(F)F)cc(-c3ccc4c(c3)c(C3CC3C[C@@H]3CC(=O)Nc5cccc(-c6cccc(-c7nn[nH]n7)c6)c5N3)nn4C)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is POLHDWXLWGZZLD-RNKLQVJKSA-N. The full InChI is InChI=1S/C39H35F3N10O2/c1-19-11-33(53)46-31-17-24(39(40,41)42)16-28(37(31)43-19)21-9-10-32-29(14-21)35(49-52(32)2)27-15-23(27)13-25-18-34(54)45-30-8-4-7-26(36(30)44-25)20-5-3-6-22(12-20)38-47-50-51-48-38/h3-10,12,14,16-17,19,23,25,27,43-44H,11,13,15,18H2,1-2H3,(H,45,54)(H,46,53)(H,47,48,50,51)/t19-,23?,25-,27?/m1/s1.
What are the key properties of (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 732.77 g/mol, XLogP of 7.57, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[1-methyl-3-[2-[[(4R)-2-oxo-6-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-4-yl]methyl]cyclopropyl]indazol-5-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 137246148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).