[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone

C19H21F2N3O2 — CID 135115206

IUPAC[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C19H21F2N3O2/c20-16-2-1-15(18(21)5-16)9-23-7-13-8-24(10-17(23)12-26-11-13)19(25)14-3-4-22-6-14/h1-6,13,17,22H,7-12H2/t13-,17+/m1/s1
InChIKeyXTJUJNRHHYLRDV-DYVFJYSZSA-N
MW361.39 g/mol
LogP2.27
Rot. Bonds3

About [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone

[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 135115206) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID135115206
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C19H21F2N3O2/c20-16-2-1-15(18(21)5-16)9-23-7-13-8-24(10-17(23)12-26-11-13)19(25)14-3-4-22-6-14/h1-6,13,17,22H,7-12H2/t13-,17+/m1/s1
InChIKeyXTJUJNRHHYLRDV-DYVFJYSZSA-N
XLogP2.27
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone with MolForge

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Related Compounds

(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
[9-(cyclopropylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-(1H-pyrrol-3-yl)methanone
CID 131684230
(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915628
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108417
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97377908
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone (CID 135115206) is [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1C[C@@H]2COC[C@H](C1)N(Cc1ccc(F)cc1F)C2.
What is the InChIKey of [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is XTJUJNRHHYLRDV-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c20-16-2-1-15(18(21)5-16)9-23-7-13-8-24(10-17(23)12-26-11-13)19(25)14-3-4-22-6-14/h1-6,13,17,22H,7-12H2/t13-,17+/m1/s1.
What are the key properties of [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone?
[(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 361.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9-[(2,4-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 135115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).