4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride

C15H25Cl2N3O — CID 68955034

IUPAC4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride
SMILESC[C@H]1CNCCc2ccc(N3CCCOCC3)nc21.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-12-11-16-6-5-13-3-4-14(17-15(12)13)18-7-2-9-19-10-8-18;;/h3-4,12,16H,2,5-11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyITJROMVRIPFWJL-LTCKWSDVSA-N
MW334.29 g/mol
LogP2.40
Rot. Bonds1

About 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride

4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride (PubChem CID 68955034) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride.

Molecular Properties

Compound Name4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride
PubChem CID68955034
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride
SMILESC[C@H]1CNCCc2ccc(N3CCCOCC3)nc21.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-12-11-16-6-5-13-3-4-14(17-15(12)13)18-7-2-9-19-10-8-18;;/h3-4,12,16H,2,5-11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyITJROMVRIPFWJL-LTCKWSDVSA-N
XLogP2.40
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride?
The IUPAC name of 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride (CID 68955034) is 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride.
What is the SMILES notation for 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride?
The canonical SMILES for 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride is C[C@H]1CNCCc2ccc(N3CCCOCC3)nc21.Cl.Cl.
What is the InChIKey of 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride?
The InChIKey is ITJROMVRIPFWJL-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-12-11-16-6-5-13-3-4-14(17-15(12)13)18-7-2-9-19-10-8-18;;/h3-4,12,16H,2,5-11H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride?
4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9S)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl]-1,4-oxazepane;dihydrochloride is sourced from PubChem (CID 68955034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).