(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one

C24H24ClN5O2 — CID 118270703

IUPAC(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C24H24ClN5O2/c25-20-3-1-2-16(12-20)4-7-23(31)29-10-8-18-14-30(15-19(18)9-11-29)24(32)17-5-6-21-22(13-17)27-28-26-21/h1-7,12-13,18-19H,8-11,14-15H2,(H,26,27,28)/b7-4+/t18-,19+
InChIKeyAXVIWZXHVLAOEO-NPYXICJMSA-N
MW449.94 g/mol
LogP3.64
Rot. Bonds3

About (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one

(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 118270703) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID118270703
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1
InChIInChI=1S/C24H24ClN5O2/c25-20-3-1-2-16(12-20)4-7-23(31)29-10-8-18-14-30(15-19(18)9-11-29)24(32)17-5-6-21-22(13-17)27-28-26-21/h1-7,12-13,18-19H,8-11,14-15H2,(H,26,27,28)/b7-4+/t18-,19+
InChIKeyAXVIWZXHVLAOEO-NPYXICJMSA-N
XLogP3.64
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one (CID 118270703) is (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CC[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2CC1.
What is the InChIKey of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is AXVIWZXHVLAOEO-NPYXICJMSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-20-3-1-2-16(12-20)4-7-23(31)29-10-8-18-14-30(15-19(18)9-11-29)24(32)17-5-6-21-22(13-17)27-28-26-21/h1-7,12-13,18-19H,8-11,14-15H2,(H,26,27,28)/b7-4+/t18-,19+.
What are the key properties of (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 449.94 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 118270703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).