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(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one

C20H21ClFN5O2 — CID 155556300

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
SMILESCC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
InChIInChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1
InChIKeyJHUWBOAVDAIILQ-LBPRGKRZSA-N
MW417.87 g/mol
LogP3.45
Rot. Bonds1

About (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one

(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one (PubChem CID 155556300) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one.

Molecular Properties

Compound Name(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
PubChem CID155556300
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
SMILESCC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
InChIInChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1
InChIKeyJHUWBOAVDAIILQ-LBPRGKRZSA-N
XLogP3.45
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The IUPAC name of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one (CID 155556300) is (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one.
What is the SMILES notation for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The canonical SMILES for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one is CC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23.
What is the InChIKey of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The InChIKey is JHUWBOAVDAIILQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1.
What are the key properties of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one has a molecular weight of 417.87 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one is sourced from PubChem (CID 155556300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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