(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

C29H26F3N5O2 — CID 159140359

IUPAC(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESCC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(C3=CCCC=C3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H26F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h4,6-11,14-16,21,26H,2-3,5,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m1/s1
InChIKeyKIACLLZGZBCLPU-LNHOJHAFSA-N
MW533.55 g/mol
LogP6.29
Rot. Bonds6

About (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159140359) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID159140359
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESCC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(C3=CCCC=C3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H26F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h4,6-11,14-16,21,26H,2-3,5,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m1/s1
InChIKeyKIACLLZGZBCLPU-LNHOJHAFSA-N
XLogP6.29
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (CID 159140359) is (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is CC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(C3=CCCC=C3)c3ccccc3CC2=O)o1.
What is the InChIKey of (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is KIACLLZGZBCLPU-LNHOJHAFSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h4,6-11,14-16,21,26H,2-3,5,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m1/s1.
What are the key properties of (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
(3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 533.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexa-1,5-dien-1-yl-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159140359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).