(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

C19H19ClFN5O — CID 137215031

IUPAC(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C19H19ClFN5O/c20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26/h3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24)/t12-/m0/s1
InChIKeyOVCMCVWMAVWHCY-LBPRGKRZSA-N
MW387.85 g/mol
LogP3.46
Rot. Bonds

About (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene

(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (PubChem CID 137215031) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
PubChem CID137215031
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
SMILESFc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2
InChIInChI=1S/C19H19ClFN5O/c20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26/h3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24)/t12-/m0/s1
InChIKeyOVCMCVWMAVWHCY-LBPRGKRZSA-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 (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The IUPAC name of (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene (CID 137215031) is (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene.
What is the SMILES notation for (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The canonical SMILES for (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is Fc1cc(Cl)c2cc1-c1cnn3ccc(nc13)NCCN1CCC[C@H]1CO2.
What is the InChIKey of (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
The InChIKey is OVCMCVWMAVWHCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c20-15-9-16(21)13-8-17(15)27-11-12-2-1-5-25(12)7-4-22-18-3-6-26-19(24-18)14(13)10-23-26/h3,6,8-10,12H,1-2,4-5,7,11H2,(H,22,24)/t12-/m0/s1.
What are the key properties of (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene?
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]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 (9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene is sourced from PubChem (CID 137215031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).