1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen

C28H34FN5O — CID 142375323

IUPAC1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen
SMILESC=C=C(/N=C1\[C@@H](F)C[C@@H](c2ccccc2)N1C)C(=O)CC[C@H]1CCn2nc(C)cc2N(C)C1=C=C.[H][H]
InChIInChI=1S/C28H32FN5O.H2/c1-6-23(30-28-22(29)18-25(33(28)5)20-11-9-8-10-12-20)26(35)14-13-21-15-16-34-27(17-19(3)31-34)32(4)24(21)7-2;/h8-12,17,21-22,25H,1-2,13-16,18H2,3-5H3;1H/b30-28+;/t21-,22-,25-;/m0./s1
InChIKeyONCJYNBYRLRAGC-BUPRVSHTSA-N
MW475.61 g/mol
LogP5.39
Rot. Bonds6

About 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen

1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen (PubChem CID 142375323) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen
PubChem CID142375323
Molecular FormulaC28H34FN5O
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen
SMILESC=C=C(/N=C1\[C@@H](F)C[C@@H](c2ccccc2)N1C)C(=O)CC[C@H]1CCn2nc(C)cc2N(C)C1=C=C.[H][H]
InChIInChI=1S/C28H32FN5O.H2/c1-6-23(30-28-22(29)18-25(33(28)5)20-11-9-8-10-12-20)26(35)14-13-21-15-16-34-27(17-19(3)31-34)32(4)24(21)7-2;/h8-12,17,21-22,25H,1-2,13-16,18H2,3-5H3;1H/b30-28+;/t21-,22-,25-;/m0./s1
InChIKeyONCJYNBYRLRAGC-BUPRVSHTSA-N
XLogP5.39
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen?
The IUPAC name of 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen (CID 142375323) is 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen.
What is the SMILES notation for 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen?
The canonical SMILES for 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen is C=C=C(/N=C1\[C@@H](F)C[C@@H](c2ccccc2)N1C)C(=O)CC[C@H]1CCn2nc(C)cc2N(C)C1=C=C.[H][H].
What is the InChIKey of 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen?
The InChIKey is ONCJYNBYRLRAGC-BUPRVSHTSA-N. The full InChI is InChI=1S/C28H32FN5O.H2/c1-6-23(30-28-22(29)18-25(33(28)5)20-11-9-8-10-12-20)26(35)14-13-21-15-16-34-27(17-19(3)31-34)32(4)24(21)7-2;/h8-12,17,21-22,25H,1-2,13-16,18H2,3-5H3;1H/b30-28+;/t21-,22-,25-;/m0./s1.
What are the key properties of 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen?
1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen has a molecular weight of 475.61 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-5-ethenylidene-2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-4-[[(3S,5S)-3-fluoro-1-methyl-5-phenylpyrrolidin-2-ylidene]amino]hexa-4,5-dien-3-one;molecular hydrogen is sourced from PubChem (CID 142375323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).