[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid

C19H29F2N3O4 — CID 154918690

IUPAC[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1.O=CO
InChIInChI=1S/C18H27F2N3O2.CH2O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15;2-1-3/h15H,3-12H2,1-2H3;1H,(H,2,3)
InChIKeyQRWZSWPSVXDLHT-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.97
Rot. Bonds3

About [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid

[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid (PubChem CID 154918690) has the molecular formula C19H29F2N3O4 and a molecular weight of 401.45 g/mol. Its IUPAC name is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid
PubChem CID154918690
Molecular FormulaC19H29F2N3O4
Molecular Weight401.45 g/mol
Exact Mass401.21
IUPAC Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1.O=CO
InChIInChI=1S/C18H27F2N3O2.CH2O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15;2-1-3/h15H,3-12H2,1-2H3;1H,(H,2,3)
InChIKeyQRWZSWPSVXDLHT-UHFFFAOYSA-N
XLogP2.97
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 119043545
1-[(4,4-Difluorocyclohexyl)methyl]-4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-1,4-diazepane formate
CID 135116320
1,1,1-Trifluoropropan-2-yl 1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161523609
(2,4-Dimethyl-1,3-oxazol-5-yl)-(4-propan-2-ylazepan-1-yl)methanone
CID 71925457
{4-[(2,4-Dimethyl-1,3-oxazol-5-yl)carbonyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
CID 74234936
(2,4-Dimethyl-1,3-oxazol-5-yl)-(5-methyl-2-propan-2-ylazepan-1-yl)methanone
CID 84585383
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]methanone
CID 95930711
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2R,5S)-5-methyl-2-propan-2-ylazepan-1-yl]methanone
CID 95930712
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2S,5R)-5-methyl-2-propan-2-ylazepan-1-yl]methanone
CID 95930713
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2S,5S)-5-methyl-2-propan-2-ylazepan-1-yl]methanone
CID 95930714
2-[(6S)-4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
CID 97890443
2-[(6R)-4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
CID 97890444

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid?
The IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid (CID 154918690) is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid.
What is the SMILES notation for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid?
The canonical SMILES for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid is Cc1nc(C)c(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)o1.O=CO.
What is the InChIKey of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid?
The InChIKey is QRWZSWPSVXDLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2.CH2O2/c1-13-16(25-14(2)21-13)17(24)23-9-3-8-22(10-11-23)12-15-4-6-18(19,20)7-5-15;2-1-3/h15H,3-12H2,1-2H3;1H,(H,2,3).
What are the key properties of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid?
[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid has a molecular weight of 401.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;formic acid is sourced from PubChem (CID 154918690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).