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

C24H31F2N5O2 — CID 155802920

IUPAC(E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1F)N1CC[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2CC1
InChIInChI=1S/C24H31F2N5O2/c25-19-4-1-15(20(26)12-19)3-6-23(32)30-9-7-17-13-31(14-18(17)8-10-30)24(33)16-2-5-21-22(11-16)28-29-27-21/h1,3-4,6,12,16-18,21-22,27-29H,2,5,7-11,13-14H2/b6-3+/t16?,17-,18+,21?,22?
InChIKeyBMUAGBCNDHPQSW-JIDSFEJRSA-N
MW459.54 g/mol
LogP1.82
Rot. Bonds3

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

(E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 155802920) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID155802920
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1F)N1CC[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2CC1
InChIInChI=1S/C24H31F2N5O2/c25-19-4-1-15(20(26)12-19)3-6-23(32)30-9-7-17-13-31(14-18(17)8-10-30)24(33)16-2-5-21-22(11-16)28-29-27-21/h1,3-4,6,12,16-18,21-22,27-29H,2,5,7-11,13-14H2/b6-3+/t16?,17-,18+,21?,22?
InChIKeyBMUAGBCNDHPQSW-JIDSFEJRSA-N
XLogP1.82
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one (CID 155802920) is (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1F)N1CC[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2CC1.
What is the InChIKey of (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is BMUAGBCNDHPQSW-JIDSFEJRSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c25-19-4-1-15(20(26)12-19)3-6-23(32)30-9-7-17-13-31(14-18(17)8-10-30)24(33)16-2-5-21-22(11-16)28-29-27-21/h1,3-4,6,12,16-18,21-22,27-29H,2,5,7-11,13-14H2/b6-3+/t16?,17-,18+,21?,22?.
What are the key properties of (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 459.54 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).