(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

C27H34ClN5O — CID 154638656

IUPAC(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCC(C)(C)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C27H34ClN5O/c1-27(2,3)17-30-21-15-19-14-20(28)9-12-23(19)33-24(16-21)31-32-26(33)18-7-10-22(11-8-18)34-25-6-4-5-13-29-25/h4-6,9,12-14,18,21-22,30H,7-8,10-11,15-17H2,1-3H3/t18?,21-,22?/m0/s1
InChIKeyFSFPLBSSJRVXOR-QUENFVSXSA-N
MW480.06 g/mol
LogP5.52
Rot. Bonds5

About (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (PubChem CID 154638656) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
PubChem CID154638656
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCC(C)(C)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C27H34ClN5O/c1-27(2,3)17-30-21-15-19-14-20(28)9-12-23(19)33-24(16-21)31-32-26(33)18-7-10-22(11-8-18)34-25-6-4-5-13-29-25/h4-6,9,12-14,18,21-22,30H,7-8,10-11,15-17H2,1-3H3/t18?,21-,22?/m0/s1
InChIKeyFSFPLBSSJRVXOR-QUENFVSXSA-N
XLogP5.52
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The IUPAC name of (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (CID 154638656) is (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.
What is the SMILES notation for (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The canonical SMILES for (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is CC(C)(C)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The InChIKey is FSFPLBSSJRVXOR-QUENFVSXSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-27(2,3)17-30-21-15-19-14-20(28)9-12-23(19)33-24(16-21)31-32-26(33)18-7-10-22(11-8-18)34-25-6-4-5-13-29-25/h4-6,9,12-14,18,21-22,30H,7-8,10-11,15-17H2,1-3H3/t18?,21-,22?/m0/s1.
What are the key properties of (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine has a molecular weight of 480.06 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is sourced from PubChem (CID 154638656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).