(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one

C23H27FN2O3 — CID 110067071

IUPAC(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
SMILESCc1ccc(-c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)cc1F
InChIInChI=1S/C23H27FN2O3/c1-16-4-5-18(14-20(16)24)17-6-7-22-19(13-17)15-26-9-2-3-21(26)23(27)25-8-10-28-11-12-29-22/h4-7,13-14,21H,2-3,8-12,15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyMDYNBEJMNUVBLH-NRFANRHFSA-N
MW398.48 g/mol
LogP3.29
Rot. Bonds1

About (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one

(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one (PubChem CID 110067071) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one.

Molecular Properties

Compound Name(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
PubChem CID110067071
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
SMILESCc1ccc(-c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)cc1F
InChIInChI=1S/C23H27FN2O3/c1-16-4-5-18(14-20(16)24)17-6-7-22-19(13-17)15-26-9-2-3-21(26)23(27)25-8-10-28-11-12-29-22/h4-7,13-14,21H,2-3,8-12,15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyMDYNBEJMNUVBLH-NRFANRHFSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067507
5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068024
[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67514630
5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068025
5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110075732
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068022
[2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67518347
4-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
CID 45198853
5-(3-fluoro-4-methylphenyl)-3H-2-benzofuran-1-one
CID 155276243
N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 138042333
7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
CID 101240085
(12S)-7-[4-[(12S)-3,11-dioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-2,5-dihydroxyphenyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-3,11-dione
CID 101212829

Frequently Asked Questions

What is the IUPAC name of (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The IUPAC name of (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one (CID 110067071) is (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one.
What is the SMILES notation for (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The canonical SMILES for (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one is Cc1ccc(-c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)cc1F.
What is the InChIKey of (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The InChIKey is MDYNBEJMNUVBLH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-4-5-18(14-20(16)24)17-6-7-22-19(13-17)15-26-9-2-3-21(26)23(27)25-8-10-28-11-12-29-22/h4-7,13-14,21H,2-3,8-12,15H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one has a molecular weight of 398.48 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one is sourced from PubChem (CID 110067071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).