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

C19H23N5O — CID 163899112

IUPAC(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene
SMILESC1=CC2CC(=C1)OC[C@@H]1CCCN1CCNc1ccn3ncc2c3n1
InChIInChI=1S/C19H23N5O/c1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h1,3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,(H,20,22)/t14?,15-/m0/s1
InChIKeyQIFPVQQVWRMELK-LOACHALJSA-N
MW337.43 g/mol
LogP2.56
Rot. Bonds

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

(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene (PubChem CID 163899112) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene.

Molecular Properties

Compound Name(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene
PubChem CID163899112
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene
SMILESC1=CC2CC(=C1)OC[C@@H]1CCCN1CCNc1ccn3ncc2c3n1
InChIInChI=1S/C19H23N5O/c1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h1,3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,(H,20,22)/t14?,15-/m0/s1
InChIKeyQIFPVQQVWRMELK-LOACHALJSA-N
XLogP2.56
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene with MolForge

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Related Compounds

2-Ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene
CID 137061192
N-(oxan-4-yl)-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 162571507
7-N-benzyl-5-N-[(3R,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 118329750
7-N-benzyl-5-N-[5-(methoxymethyl)pyrrolidin-3-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 123502522
5-Methyl-8-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,7.018,21]tricosa-1(21),15(22),16,19-tetraene
CID 137098426
3-(Oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 176301556
1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methyloxolan-2-yl)methyl]ethanamine
CID 80179089
3-(Oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103167

Frequently Asked Questions

What is the IUPAC name of (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene?
The IUPAC name of (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene (CID 163899112) is (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene.
What is the SMILES notation for (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene?
The canonical SMILES for (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene is C1=CC2CC(=C1)OC[C@@H]1CCCN1CCNc1ccn3ncc2c3n1.
What is the InChIKey of (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene?
The InChIKey is QIFPVQQVWRMELK-LOACHALJSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-14-11-16(5-1)25-13-15-4-2-8-23(15)10-7-20-18-6-9-24-19(22-18)17(14)12-21-24/h1,3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,(H,20,22)/t14?,15-/m0/s1.
What are the key properties of (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene?
(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene has a molecular weight of 337.43 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene is sourced from PubChem (CID 163899112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).