(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione

C29H23F6N3O2 — CID 10144275

IUPAC(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)C[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
InChIKeyPJBUKQBYUYWWMO-KRWDZBQOSA-N
MW559.51 g/mol
LogP6.70
Rot. Bonds3

About (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione

(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione (PubChem CID 10144275) has the molecular formula C29H23F6N3O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione.

Molecular Properties

Compound Name(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
PubChem CID10144275
Molecular FormulaC29H23F6N3O2
Molecular Weight559.51 g/mol
Exact Mass559.17
IUPAC Name(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)C[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1
InChIKeyPJBUKQBYUYWWMO-KRWDZBQOSA-N
XLogP6.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The IUPAC name of (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione (CID 10144275) is (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione.
What is the SMILES notation for (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The canonical SMILES for (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione is Cc1ccc(-c2c3n(c(=O)c4ncccc24)C[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
The InChIKey is PJBUKQBYUYWWMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H23F6N3O2/c1-16-5-7-19(8-6-16)23-22-4-3-9-36-24(22)26(39)38-14-17(2)13-37(27(40)25(23)38)15-18-10-20(28(30,31)32)12-21(11-18)29(33,34)35/h3-12,17H,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione?
(9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione has a molecular weight of 559.51 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-9,10-dihydro-8H-[1,4]diazepino[2,1-g][1,7]naphthyridine-6,12-dione is sourced from PubChem (CID 10144275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).