(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

C19H19ClFN5O — CID 137013969

IUPAC(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1c(Cl)cc2cc1OCCN1CCC[C@H]1CNc1ccn3ncc-2c3n1
InChIInChI=1S/C19H19ClFN5O/c20-15-8-12-9-16(18(15)21)27-7-6-25-4-1-2-13(25)10-22-17-3-5-26-19(24-17)14(12)11-23-26/h3,5,8-9,11,13H,1-2,4,6-7,10H2,(H,22,24)/t13-/m0/s1
InChIKeyREQHOVIMQPMYHT-ZDUSSCGKSA-N
MW387.85 g/mol
LogP3.46
Rot. Bonds

About (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (PubChem CID 137013969) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.

Molecular Properties

Compound Name(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
PubChem CID137013969
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1c(Cl)cc2cc1OCCN1CCC[C@H]1CNc1ccn3ncc-2c3n1
InChIInChI=1S/C19H19ClFN5O/c20-15-8-12-9-16(18(15)21)27-7-6-25-4-1-2-13(25)10-22-17-3-5-26-19(24-17)14(12)11-23-26/h3,5,8-9,11,13H,1-2,4,6-7,10H2,(H,22,24)/t13-/m0/s1
InChIKeyREQHOVIMQPMYHT-ZDUSSCGKSA-N
XLogP3.46
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloro-10,11,14,17-tetrahydro-13H-1,16-etheno-4,8-metheno-1H-pyrazolo[3,4-g][1,14,4,6]dioxadiazacyclohexadecine
CID 135567262
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11237228
5-chloro-6-[3-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11271555
5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11363276
2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 46174269
2-amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxamide
CID 46174270
4-N-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
CID 66598081
(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine
CID 66598093
N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546235
3-[1-(2-Chloro-5-fluorophenyl)ethoxy]-5-pyrazolo[1,5-a]pyrimidin-3-ylpyridin-2-amine
CID 146185133
4-(3-(3-chloro-4-fluorobenzyl)-3,4-dihydro-5 oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyridin-2-amine
CID 118146404

Frequently Asked Questions

What is the IUPAC name of (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The IUPAC name of (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (CID 137013969) is (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.
What is the SMILES notation for (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The canonical SMILES for (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is Fc1c(Cl)cc2cc1OCCN1CCC[C@H]1CNc1ccn3ncc-2c3n1.
What is the InChIKey of (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The InChIKey is REQHOVIMQPMYHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c20-15-8-12-9-16(18(15)21)27-7-6-25-4-1-2-13(25)10-22-17-3-5-26-19(24-17)14(12)11-23-26/h3,5,8-9,11,13H,1-2,4,6-7,10H2,(H,22,24)/t13-/m0/s1.
What are the key properties of (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
(14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene has a molecular weight of 387.85 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4-chloro-5-fluoro-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is sourced from PubChem (CID 137013969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).