1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C23H23FN6O3 — CID 155128505

IUPAC1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nccc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C23H23FN6O3/c1-23(2,31)11-30-17(5-6-27-30)14-7-19-22(29-12-26-28-21(14)29)25-8-15-16(24)3-4-18-20(15)13(9-32-18)10-33-19/h3-7,12-13,25,31H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyKCMJLCVDKFDHAJ-ZDUSSCGKSA-N
MW450.47 g/mol
LogP2.98
Rot. Bonds3

About 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 155128505) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID155128505
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nccc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C23H23FN6O3/c1-23(2,31)11-30-17(5-6-27-30)14-7-19-22(29-12-26-28-21(14)29)25-8-15-16(24)3-4-18-20(15)13(9-32-18)10-33-19/h3-7,12-13,25,31H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyKCMJLCVDKFDHAJ-ZDUSSCGKSA-N
XLogP2.98
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

(15S)-21-fluoro-10-(3-fluoro-1-methylpyrazol-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155128524
(15R)-21-fluoro-10-(2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;hydrochloride
CID 165101331
2-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155286198
2-[5-[(15R)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155311537
(15R)-10-(3-chloro-2-methyl-4-pyridinyl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 167078465
(15R)-21-fluoro-10-(4-methyl-1,3-oxazol-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311563
(15R)-21-fluoro-10-(3-fluoro-2-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311489
21-fluoro-10-(6-methyl-2-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 167078476
(15R)-10-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311979
(15S)-21-fluoro-10-(2-methoxypyrimidin-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155286083
(15R)-21-fluoro-10-[2-(trifluoromethyl)-3-pyridinyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311851
(15S)-10-ethenyl-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155128548

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 155128505) is 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1nccc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is KCMJLCVDKFDHAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-23(2,31)11-30-17(5-6-27-30)14-7-19-22(29-12-26-28-21(14)29)25-8-15-16(24)3-4-18-20(15)13(9-32-18)10-33-19/h3-7,12-13,25,31H,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 450.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 155128505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).