6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C26H29FN2O5 — CID 155519877

IUPAC6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3c4cc(CC5CCCCC5)c(F)cc4OC[C@@H]3CCO)cc2N1
InChIInChI=1S/C26H29FN2O5/c27-20-13-24-22(12-18(20)10-16-4-2-1-3-5-16)29(19(8-9-30)14-33-24)26(32)17-6-7-23-21(11-17)28-25(31)15-34-23/h6-7,11-13,16,19,30H,1-5,8-10,14-15H2,(H,28,31)/t19-/m0/s1
InChIKeyCBUBLNUCASPVJQ-IBGZPJMESA-N
MW468.53 g/mol
LogP4.07
Rot. Bonds5

About 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one

6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155519877) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID155519877
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3c4cc(CC5CCCCC5)c(F)cc4OC[C@@H]3CCO)cc2N1
InChIInChI=1S/C26H29FN2O5/c27-20-13-24-22(12-18(20)10-16-4-2-1-3-5-16)29(19(8-9-30)14-33-24)26(32)17-6-7-23-21(11-17)28-25(31)15-34-23/h6-7,11-13,16,19,30H,1-5,8-10,14-15H2,(H,28,31)/t19-/m0/s1
InChIKeyCBUBLNUCASPVJQ-IBGZPJMESA-N
XLogP4.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

Azd-9977
CID 118599727
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
4-(3-Carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11307317
(S)-4-(3-carboxypropyl)-8-(4-(4-phenylbutoxy)benzamido)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid
CID 11398475
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 155519877) is 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3c4cc(CC5CCCCC5)c(F)cc4OC[C@@H]3CCO)cc2N1.
What is the InChIKey of 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CBUBLNUCASPVJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN2O5/c27-20-13-24-22(12-18(20)10-16-4-2-1-3-5-16)29(19(8-9-30)14-33-24)26(32)17-6-7-23-21(11-17)28-25(31)15-34-23/h6-7,11-13,16,19,30H,1-5,8-10,14-15H2,(H,28,31)/t19-/m0/s1.
What are the key properties of 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 468.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155519877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).