2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine

C35H48N4O — CID 91463930

About 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine

2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine (PubChem CID 91463930) has the molecular formula C35H48N4O and a molecular weight of 540.80 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine
• PubChem CID: 91463930
• Molecular Formula: C35H48N4O
• Molecular Weight: 540.80 g/mol
• Exact Mass: 540.38
• IUPAC Name: 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine
• SMILES: C=C(C)/N=C(/C(CC1CC1)=C(C)C(C)CC)N1CCOc2ccc(-c3cnc(C)c(/N=C(\C)CCC)c3)cc2C1
• InChI: InChI=1S/C35H48N4O/c1-9-11-25(6)38-33-20-30(21-36-27(33)8)29-14-15-34-31(19-29)22-39(16-17-40-34)35(37-23(3)4)32(18-28-12-13-28)26(7)24(5)10-2/h14-15,19-21,24,28H,3,9-13,16-18,22H2,1-2,4-8H3/b32-26?,37-35-,38-25+
• InChIKey: RGNLHLBNYATFSI-LXNVKGFDSA-N
• XLogP: 9.24
• TPSA: 50.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.80
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine?

The IUPAC name of 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine (CID 91463930) is 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine.

What is the SMILES notation for 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine?

The canonical SMILES for 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine is C=C(C)/N=C(/C(CC1CC1)=C(C)C(C)CC)N1CCOc2ccc(-c3cnc(C)c(/N=C(\C)CCC)c3)cc2C1.

What is the InChIKey of 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine?

The InChIKey is RGNLHLBNYATFSI-LXNVKGFDSA-N. The full InChI is InChI=1S/C35H48N4O/c1-9-11-25(6)38-33-20-30(21-36-27(33)8)29-14-15-34-31(19-29)22-39(16-17-40-34)35(37-23(3)4)32(18-28-12-13-28)26(7)24(5)10-2/h14-15,19-21,24,28H,3,9-13,16-18,22H2,1-2,4-8H3/b32-26?,37-35-,38-25+.

What are the key properties of 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine?

2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine has a molecular weight of 540.80 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-3,4-dimethyl-1-[7-[6-methyl-5-(pentan-2-ylideneamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-prop-1-en-2-ylhex-2-en-1-imine is sourced from PubChem (CID 91463930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).