(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one

C19H29FN2O2 — CID 42642397

IUPAC(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@H](N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O)C(C)(C)C
InChIInChI=1S/C19H29FN2O2/c1-14(18(2,3)4)22-12-11-19(10-5-13-23,21-17(22)24)15-6-8-16(20)9-7-15/h6-9,14,23H,5,10-13H2,1-4H3,(H,21,24)/t14-,19+/m0/s1
InChIKeyNJJGCTPFQQCOJY-IFXJQAMLSA-N
MW336.45 g/mol
LogP3.64
Rot. Bonds5

About (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one

(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (PubChem CID 42642397) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
PubChem CID42642397
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@H](N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O)C(C)(C)C
InChIInChI=1S/C19H29FN2O2/c1-14(18(2,3)4)22-12-11-19(10-5-13-23,21-17(22)24)15-6-8-16(20)9-7-15/h6-9,14,23H,5,10-13H2,1-4H3,(H,21,24)/t14-,19+/m0/s1
InChIKeyNJJGCTPFQQCOJY-IFXJQAMLSA-N
XLogP3.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The IUPAC name of (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (CID 42642397) is (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is C[C@H](N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O)C(C)(C)C.
What is the InChIKey of (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The InChIKey is NJJGCTPFQQCOJY-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-14(18(2,3)4)22-12-11-19(10-5-13-23,21-17(22)24)15-6-8-16(20)9-7-15/h6-9,14,23H,5,10-13H2,1-4H3,(H,21,24)/t14-,19+/m0/s1.
What are the key properties of (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
(4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one has a molecular weight of 336.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-3,3-dimethylbutan-2-yl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is sourced from PubChem (CID 42642397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).