[(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine

C27H34ClN3O — CID 153364386

About [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine

[(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine (PubChem CID 153364386) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine.

Molecular Properties

• Compound Name: [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine
• PubChem CID: 153364386
• Molecular Formula: C27H34ClN3O
• Molecular Weight: 452.04 g/mol
• Exact Mass: 451.24
• IUPAC Name: [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine
• SMILES: C=CC[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(N)N)cc21
• InChI: InChI=1S/C27H34ClN3O/c1-2-4-18-6-7-21(18)15-31-16-27(12-3-5-19-13-22(28)9-10-23(19)27)17-32-25-11-8-20(26(29)30)14-24(25)31/h2,8-11,13-14,18,21,26H,1,3-7,12,15-17,29-30H2/t18-,21+,27+/m1/s1
• InChIKey: NJYDRRGOCMANIV-AIFCEMJISA-N
• XLogP: 5.33
• TPSA: 64.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.04
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine?

The IUPAC name of [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine (CID 153364386) is [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine.

What is the SMILES notation for [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine?

The canonical SMILES for [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine is C=CC[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(N)N)cc21.

What is the InChIKey of [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine?

The InChIKey is NJYDRRGOCMANIV-AIFCEMJISA-N. The full InChI is InChI=1S/C27H34ClN3O/c1-2-4-18-6-7-21(18)15-31-16-27(12-3-5-19-13-22(28)9-10-23(19)27)17-32-25-11-8-20(26(29)30)14-24(25)31/h2,8-11,13-14,18,21,26H,1,3-7,12,15-17,29-30H2/t18-,21+,27+/m1/s1.

What are the key properties of [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine?

[(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine has a molecular weight of 452.04 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-7-chloro-5'-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]methanediamine is sourced from PubChem (CID 153364386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).