15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

C34H29FN8O3 — CID 58744029

IUPAC15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESO=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C34H29FN8O3/c35-26-19-24-30-32(29(26)37-9-4-11-40-12-10-36-21-40)46-28-18-23-6-2-1-5-22(23)17-27(28)43(30)20-25(31(24)44)33(45)41-13-15-42(16-14-41)34-38-7-3-8-39-34/h1-3,5-8,10,12,17-21,37H,4,9,11,13-16H2
InChIKeyOSVJWOZMBAXYDQ-UHFFFAOYSA-N
MW616.66 g/mol
LogP4.84
Rot. Bonds7

About 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (PubChem CID 58744029) has the molecular formula C34H29FN8O3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.

Molecular Properties

Compound Name15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
PubChem CID58744029
Molecular FormulaC34H29FN8O3
Molecular Weight616.66 g/mol
Exact Mass616.23
IUPAC Name15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESO=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C34H29FN8O3/c35-26-19-24-30-32(29(26)37-9-4-11-40-12-10-36-21-40)46-28-18-23-6-2-1-5-22(23)17-27(28)43(30)20-25(31(24)44)33(45)41-13-15-42(16-14-41)34-38-7-3-8-39-34/h1-3,5-8,10,12,17-21,37H,4,9,11,13-16H2
InChIKeyOSVJWOZMBAXYDQ-UHFFFAOYSA-N
XLogP4.84
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The IUPAC name of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (CID 58744029) is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.
What is the SMILES notation for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The canonical SMILES for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is O=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The InChIKey is OSVJWOZMBAXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O3/c35-26-19-24-30-32(29(26)37-9-4-11-40-12-10-36-21-40)46-28-18-23-6-2-1-5-22(23)17-27(28)43(30)20-25(31(24)44)33(45)41-13-15-42(16-14-41)34-38-7-3-8-39-34/h1-3,5-8,10,12,17-21,37H,4,9,11,13-16H2.
What are the key properties of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one has a molecular weight of 616.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-19-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58744029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).