(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C21H14N4O2 — CID 7643996

IUPAC(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccco1
InChIInChI=1S/C21H14N4O2/c1-12-23-20-19-18(15-7-4-10-26-15)17-14-6-3-2-5-13(14)8-9-16(17)27-21(19)22-11-25(20)24-12/h2-11,18H,1H3/t18-/m0/s1
InChIKeyIOLXOSZCIWGPRE-SFHVURJKSA-N
MW354.37 g/mol
LogP4.46
Rot. Bonds1

About (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 7643996) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID7643996
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccco1
InChIInChI=1S/C21H14N4O2/c1-12-23-20-19-18(15-7-4-10-26-15)17-14-6-3-2-5-13(14)8-9-16(17)27-21(19)22-11-25(20)24-12/h2-11,18H,1H3/t18-/m0/s1
InChIKeyIOLXOSZCIWGPRE-SFHVURJKSA-N
XLogP4.46
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Related Compounds

(9S)-9-(furan-2-yl)-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7643837
(2R)-6-(furan-2-yl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40785137
18-(furan-2-yl)-15-(2-methylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 4895658
(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40961953
6-(2-chlorophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3282458
6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4020525
(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40954978
2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile
CID 15470875
2-(4-methoxyphenyl)-6-(naphthalen-2-yloxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4244846
(2R)-2-(4-methoxyphenyl)-6-naphthalen-1-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 41134361
6-(naphthalen-1-yloxymethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 4038405
(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40955207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 7643996) is (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Cc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccco1.
What is the InChIKey of (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is IOLXOSZCIWGPRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-12-23-20-19-18(15-7-4-10-26-15)17-14-6-3-2-5-13(14)8-9-16(17)27-21(19)22-11-25(20)24-12/h2-11,18H,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 354.37 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 7643996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).