(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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

C21H18FN5O3 — CID 155128562

IUPAC(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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
SMILESCc1noc(C)c1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H18FN5O3/c1-10-18(11(2)30-26-10)13-5-17-21(27-9-24-25-20(13)27)23-6-14-15(22)3-4-16-19(14)12(7-28-16)8-29-17/h3-5,9,12,23H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyZJBDRJRGGRGRPJ-LBPRGKRZSA-N
MW407.41 g/mol
LogP3.62
Rot. Bonds1

About (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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

(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 (PubChem CID 155128562) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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.

Molecular Properties

Compound Name(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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
PubChem CID155128562
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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
SMILESCc1noc(C)c1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
InChIInChI=1S/C21H18FN5O3/c1-10-18(11(2)30-26-10)13-5-17-21(27-9-24-25-20(13)27)23-6-14-15(22)3-4-16-19(14)12(7-28-16)8-29-17/h3-5,9,12,23H,6-8H2,1-2H3/t12-/m0/s1
InChIKeyZJBDRJRGGRGRPJ-LBPRGKRZSA-N
XLogP3.62
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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?
The IUPAC name of (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 155128562) is (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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.
What is the SMILES notation for (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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?
The canonical SMILES for (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 is Cc1noc(C)c1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2.
What is the InChIKey of (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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?
The InChIKey is ZJBDRJRGGRGRPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-10-18(11(2)30-26-10)13-5-17-21(27-9-24-25-20(13)27)23-6-14-15(22)3-4-16-19(14)12(7-28-16)8-29-17/h3-5,9,12,23H,6-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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?
(15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 has a molecular weight of 407.41 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10-(3,5-dimethyl-1,2-oxazol-4-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 is sourced from PubChem (CID 155128562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).