1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea

C25H25ClF2N8O3 — CID 176947164

IUPAC1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea
SMILESN#Cc1cccc(O)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCC(NC(=O)N(N)CC(N)F)CC1CCO2
InChIInChI=1S/C25H25ClF2N8O3/c26-20-18(17-12(9-29)2-1-3-15(17)37)21(28)22-19-23(20)39-7-5-14-8-13(34-25(38)36(31)10-16(27)30)4-6-35(14)24(19)33-11-32-22/h1-3,11,13-14,16,37H,4-8,10,30-31H2,(H,34,38)
InChIKeyONIOBDKVSSMDRY-UHFFFAOYSA-N
MW558.98 g/mol
LogP2.93
Rot. Bonds4

About 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea

1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea (PubChem CID 176947164) has the molecular formula C25H25ClF2N8O3 and a molecular weight of 558.98 g/mol. Its IUPAC name is 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea.

Molecular Properties

Compound Name1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea
PubChem CID176947164
Molecular FormulaC25H25ClF2N8O3
Molecular Weight558.98 g/mol
Exact Mass558.17
IUPAC Name1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea
SMILESN#Cc1cccc(O)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCC(NC(=O)N(N)CC(N)F)CC1CCO2
InChIInChI=1S/C25H25ClF2N8O3/c26-20-18(17-12(9-29)2-1-3-15(17)37)21(28)22-19-23(20)39-7-5-14-8-13(34-25(38)36(31)10-16(27)30)4-6-35(14)24(19)33-11-32-22/h1-3,11,13-14,16,37H,4-8,10,30-31H2,(H,34,38)
InChIKeyONIOBDKVSSMDRY-UHFFFAOYSA-N
XLogP2.93
TPSA166.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.98
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 146250992
1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one
CID 163184861
2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
CID 167034601
12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid
CID 146243628
2-amino-4-[12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-(methylamino)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771744
1-[(7S)-11-chloro-13-fluoro-12-(5-fluoro-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146250761
8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one
CID 155679704
tert-butyl (7S)-11-chloro-13-fluoro-12-(6-fluoro-2-methyl-3-nitrophenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 153361572
(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 155783775
12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
CID 165159891
4-[13-chloro-4-(2,2-difluoroethyl)-15-fluoro-18-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175612796
12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
CID 165159216

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea?
The IUPAC name of 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea (CID 176947164) is 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea.
What is the SMILES notation for 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea?
The canonical SMILES for 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea is N#Cc1cccc(O)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCC(NC(=O)N(N)CC(N)F)CC1CCO2.
What is the InChIKey of 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea?
The InChIKey is ONIOBDKVSSMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O3/c26-20-18(17-12(9-29)2-1-3-15(17)37)21(28)22-19-23(20)39-7-5-14-8-13(34-25(38)36(31)10-16(27)30)4-6-35(14)24(19)33-11-32-22/h1-3,11,13-14,16,37H,4-8,10,30-31H2,(H,34,38).
What are the key properties of 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea?
1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea has a molecular weight of 558.98 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea is sourced from PubChem (CID 176947164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).