(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

C22H30FN3O3 — CID 131682125

IUPAC(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCOCC1CN(CC2CC2)C(=O)[C@H]2CCN(C(=O)Cc3ccc(F)cn3)CC[C@@H]12
InChIInChI=1S/C22H30FN3O3/c1-29-14-16-13-26(12-15-2-3-15)22(28)20-7-9-25(8-6-19(16)20)21(27)10-18-5-4-17(23)11-24-18/h4-5,11,15-16,19-20H,2-3,6-10,12-14H2,1H3/t16?,19-,20-/m0/s1
InChIKeyZJIAXXMBAFGYSS-RFFXKOPCSA-N
MW403.50 g/mol
LogP2.13
Rot. Bonds6

About (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (PubChem CID 131682125) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.

Molecular Properties

Compound Name(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
PubChem CID131682125
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCOCC1CN(CC2CC2)C(=O)[C@H]2CCN(C(=O)Cc3ccc(F)cn3)CC[C@@H]12
InChIInChI=1S/C22H30FN3O3/c1-29-14-16-13-26(12-15-2-3-15)22(28)20-7-9-25(8-6-19(16)20)21(27)10-18-5-4-17(23)11-24-18/h4-5,11,15-16,19-20H,2-3,6-10,12-14H2,1H3/t16?,19-,20-/m0/s1
InChIKeyZJIAXXMBAFGYSS-RFFXKOPCSA-N
XLogP2.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one with MolForge

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Related Compounds

(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one
CID 131682070
(2S,3aS,6aS)-N-(cyclopropylmethyl)-5-[2-(5-fluoro-2-pyridinyl)acetyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 131683724
9-[2-(5-fluoro-2-pyridinyl)acetyl]-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131683642
2-(5-fluoro-2-pyridinyl)-1-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 131682049
2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131683785
1-[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131682911
1-ethyl-9-[2-(5-fluoro-2-pyridinyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131682056
2-(5-fluoro-2-pyridinyl)-1-(3-methyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 131683888
ethyl 1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-4-carboxylate
CID 107337538
1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyridin-2-ylethanone
CID 97468062
N-[[6-[2-(5-fluoro-2-pyridinyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide
CID 131682104
2-(5-amino-2-pyridinyl)-1-(4-methylazepan-1-yl)ethanone
CID 107338827

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The IUPAC name of (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (CID 131682125) is (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.
What is the SMILES notation for (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The canonical SMILES for (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is COCC1CN(CC2CC2)C(=O)[C@H]2CCN(C(=O)Cc3ccc(F)cn3)CC[C@@H]12.
What is the InChIKey of (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The InChIKey is ZJIAXXMBAFGYSS-RFFXKOPCSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-29-14-16-13-26(12-15-2-3-15)22(28)20-7-9-25(8-6-19(16)20)21(27)10-18-5-4-17(23)11-24-18/h4-5,11,15-16,19-20H,2-3,6-10,12-14H2,1H3/t16?,19-,20-/m0/s1.
What are the key properties of (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one has a molecular weight of 403.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is sourced from PubChem (CID 131682125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).